N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-oxopentanamide

• ChemBase编号: 410959
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(nc(c(cn1)C(NC(=O)C(=O)CCC)C)C)N(C1CCCCC1)C
• Canonical SMILES: CCCC(=O)C(=O)NC(c1cnc(nc1C)N(C1CCCCC1)C)C
• InChI: InChI=1S/C19H30N4O2/c1-5-9-17(24)18(25)21-13(2)16-12-20-19(22-14(16)3)23(4)15-10-7-6-8-11-15/h12-13,15H,5-11H2,1-4H3,(H,21,25)
• InChIKey: GXZLRMWEBROMEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-oxopentanamide
• IUPAC传统名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-oxopentanamide
• 别名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-oxopentanamide

理论计算性质

JChem

• Acid pKa: 12.244288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5540202
• LogD (pH = 7.4): 3.5626042
• Log P: 3.5627203
• 摩尔折射率: 99.6125 cm^3
• 极化性: 37.778297 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.66
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7